2-(N-butyl-C-methylcarbonimidoyl)pentanoate

C11H20NO2- — CID 23175619

IUPAC2-(N-butyl-C-methylcarbonimidoyl)pentanoate
SMILESCCCC/N=C(\C)C(CCC)C(=O)[O-]
InChIInChI=1S/C11H21NO2/c1-4-6-8-12-9(3)10(7-5-2)11(13)14/h10H,4-8H2,1-3H3,(H,13,14)/p-1/b12-9+
InChIKeyGXCITOHZUIRFPT-FMIVXFBMSA-M
MW198.29 g/mol
LogP1.41
Rot. Bonds7

About 2-(N-butyl-C-methylcarbonimidoyl)pentanoate

2-(N-butyl-C-methylcarbonimidoyl)pentanoate (PubChem CID 23175619) has the molecular formula C11H20NO2- and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-(N-butyl-C-methylcarbonimidoyl)pentanoate.

Molecular Properties

Compound Name2-(N-butyl-C-methylcarbonimidoyl)pentanoate
PubChem CID23175619
Molecular FormulaC11H20NO2-
Molecular Weight198.29 g/mol
Exact Mass198.15
IUPAC Name2-(N-butyl-C-methylcarbonimidoyl)pentanoate
SMILESCCCC/N=C(\C)C(CCC)C(=O)[O-]
InChIInChI=1S/C11H21NO2/c1-4-6-8-12-9(3)10(7-5-2)11(13)14/h10H,4-8H2,1-3H3,(H,13,14)/p-1/b12-9+
InChIKeyGXCITOHZUIRFPT-FMIVXFBMSA-M
XLogP1.41
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid
CID 23175551
2-(N-cyclohexyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175557
2-Ethyl-3-hexyliminobutanoic acid
CID 23175565
2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid
CID 23175577
2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175591
2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid
CID 23175593
2-(C-methyl-N-pentylcarbonimidoyl)hexanoic acid
CID 23175605
3-Butylimino-2-ethylbutanoic acid
CID 23175611
2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175620
3-Butylimino-2-ethylpentanoic acid
CID 57031173
3-Butylimino-2-methylpentanoic acid
CID 57245045
6-Methyl-2,3,4,5-tetrahydropyridine-4-carboxylate
CID 58318539

Frequently Asked Questions

What is the IUPAC name of 2-(N-butyl-C-methylcarbonimidoyl)pentanoate?
The IUPAC name of 2-(N-butyl-C-methylcarbonimidoyl)pentanoate (CID 23175619) is 2-(N-butyl-C-methylcarbonimidoyl)pentanoate.
What is the SMILES notation for 2-(N-butyl-C-methylcarbonimidoyl)pentanoate?
The canonical SMILES for 2-(N-butyl-C-methylcarbonimidoyl)pentanoate is CCCC/N=C(\C)C(CCC)C(=O)[O-].
What is the InChIKey of 2-(N-butyl-C-methylcarbonimidoyl)pentanoate?
The InChIKey is GXCITOHZUIRFPT-FMIVXFBMSA-M. The full InChI is InChI=1S/C11H21NO2/c1-4-6-8-12-9(3)10(7-5-2)11(13)14/h10H,4-8H2,1-3H3,(H,13,14)/p-1/b12-9+.
What are the key properties of 2-(N-butyl-C-methylcarbonimidoyl)pentanoate?
2-(N-butyl-C-methylcarbonimidoyl)pentanoate has a molecular weight of 198.29 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butyl-C-methylcarbonimidoyl)pentanoate is sourced from PubChem (CID 23175619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).